4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzene-1,2-diamine

• ChemBase ID: 124560
• Molecular Formular: C8H10N6
• Molecular Mass: 190.2052
• Monoisotopic Mass: 190.09669435
• SMILES: c1(nn(nn1)C)c1cc(c(cc1)N)N
• Canonical SMILES: Cn1nnc(n1)c1ccc(c(c1)N)N
• InChI: InChI=1S/C8H10N6/c1-14-12-8(11-13-14)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3
• InChIKey: OMLALAORVAPHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzene-1,2-diamine
• IUPAC Traditional name: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzene-1,2-diamine
• Synonyms: 4-(2-methyl-2H-tetrazol-5-yl)benzene-1,2-diamine

Database IDs

• PubChem SID: 162218913
• PubChem CID: 12912575

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6250172
• LogD (pH = 7.4): 0.62675494
• Log P: 0.6267772
• Molar Refractivity: 78.037 cm^3
• Polarizability: 19.704706 Å^3
• Polar Surface Area: 95.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true